5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole

C31H32F3N3O4 — CID 164611148

IUPAC5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCOc1cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc(OC)c1
InChIInChI=1S/C31H32F3N3O4/c1-38-28-15-23(16-29(18-28)39-2)21-40-27-9-5-24(6-10-27)30-17-26(35-41-30)20-37-13-11-36(12-14-37)19-22-3-7-25(8-4-22)31(32,33)34/h3-10,15-18H,11-14,19-21H2,1-2H3
InChIKeyNEODCXVQJKVLDB-UHFFFAOYSA-N
MW567.61 g/mol
LogP6.27
Rot. Bonds10

About 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole

5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 164611148) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID164611148
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Name5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCOc1cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc(OC)c1
InChIInChI=1S/C31H32F3N3O4/c1-38-28-15-23(16-29(18-28)39-2)21-40-27-9-5-24(6-10-27)30-17-26(35-41-30)20-37-13-11-36(12-14-37)19-22-3-7-25(8-4-22)31(32,33)34/h3-10,15-18H,11-14,19-21H2,1-2H3
InChIKeyNEODCXVQJKVLDB-UHFFFAOYSA-N
XLogP6.27
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole (CID 164611148) is 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is COc1cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc(OC)c1.
What is the InChIKey of 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is NEODCXVQJKVLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-38-28-15-23(16-29(18-28)39-2)21-40-27-9-5-24(6-10-27)30-17-26(35-41-30)20-37-13-11-36(12-14-37)19-22-3-7-25(8-4-22)31(32,33)34/h3-10,15-18H,11-14,19-21H2,1-2H3.
What are the key properties of 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole?
5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 567.61 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 164611148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).